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Open Babel: Difference between revisions
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→openbabel
| Line 12: | Line 12: | ||
module load openbabel | module load openbabel | ||
# download acetic_acid.mol as an example file: | # download acetic_acid.mol as an example file: | ||
wget "https://www.chemspider.com/FilesHandler.ashx?type=str&3d=yes&id=171" -O acetic_acid.mol | wget "https://www.chemspider.com/FilesHandler.ashx?type=str&3d=yes&id=171" -O acetic_acid.mol | ||
# convert from .mol format to .pdb format: | # convert from .mol format to .pdb format: | ||
obabel -i mol acetic_acid.mol -o pdb -O acetic_acid.pdb | obabel -i mol acetic_acid.mol -o pdb -O acetic_acid.pdb | ||